tert-butyl (2S,3R,5R)-3,5-diethyl-2-[(2R)-5-oxooxolan-2-yl]pyrrolidine-1-carboxylate

C17H29NO4 — CID 134969659

IUPACtert-butyl (2S,3R,5R)-3,5-diethyl-2-[(2R)-5-oxooxolan-2-yl]pyrrolidine-1-carboxylate
SMILESCC[C@@H]1C[C@@H](CC)N(C(=O)OC(C)(C)C)[C@@H]1[C@H]1CCC(=O)O1
InChIInChI=1S/C17H29NO4/c1-6-11-10-12(7-2)18(16(20)22-17(3,4)5)15(11)13-8-9-14(19)21-13/h11-13,15H,6-10H2,1-5H3/t11-,12-,13-,15+/m1/s1
InChIKeyHDVUQAZAVTVDMB-BHPKHCPMSA-N
MW311.42 g/mol
LogP3.51
Rot. Bonds3

About tert-butyl (2S,3R,5R)-3,5-diethyl-2-[(2R)-5-oxooxolan-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S,3R,5R)-3,5-diethyl-2-[(2R)-5-oxooxolan-2-yl]pyrrolidine-1-carboxylate (PubChem CID 134969659) has the molecular formula C17H29NO4 and a molecular weight of 311.42 g/mol. Its IUPAC name is tert-butyl (2S,3R,5R)-3,5-diethyl-2-[(2R)-5-oxooxolan-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R,5R)-3,5-diethyl-2-[(2R)-5-oxooxolan-2-yl]pyrrolidine-1-carboxylate
PubChem CID134969659
Molecular FormulaC17H29NO4
Molecular Weight311.42 g/mol
Exact Mass311.21
IUPAC Nametert-butyl (2S,3R,5R)-3,5-diethyl-2-[(2R)-5-oxooxolan-2-yl]pyrrolidine-1-carboxylate
SMILESCC[C@@H]1C[C@@H](CC)N(C(=O)OC(C)(C)C)[C@@H]1[C@H]1CCC(=O)O1
InChIInChI=1S/C17H29NO4/c1-6-11-10-12(7-2)18(16(20)22-17(3,4)5)15(11)13-8-9-14(19)21-13/h11-13,15H,6-10H2,1-5H3/t11-,12-,13-,15+/m1/s1
InChIKeyHDVUQAZAVTVDMB-BHPKHCPMSA-N
XLogP3.51
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.42
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (2S,3R,5R)-3,5-diethyl-2-[(2R)-5-oxooxolan-2-yl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

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CID 3085457
3'-Methyl-3-(4-methyl-5-oxooxolan-2-yl)spiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one
CID 162891619
Sessilifoliamide J
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(3S,3'R,9R,9aR)-3'-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[1,2,3,5,6,7,8,9a-octahydropyrrolo[1,2-a]azepine-9,5'-oxolane]-2'-one
CID 101290204
(3R,5R)-3-methyl-5-[4-[(2R)-2-[(2R,4R)-4-methyl-5-oxooxolan-2-yl]pyrrolidin-1-yl]butyl]oxolan-2-one
CID 101518052
(3R,5R)-3-methyl-5-[4-[(2R)-2-[(2S,4R)-4-methyl-5-oxooxolan-2-yl]pyrrolidin-1-yl]butyl]oxolan-2-one
CID 101518053
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CID 67908594
1,1-Dimethylethyl (3S,5S)-3-(1-methylethyl)-2-oxo-5-[(2S,4S)-tetrahydro-4-(1-methylethyl)-5-oxo-2-furanyl]-1-pyrrolidinecarboxylate
CID 25063946
7-O-tert-butyl 8-O-methyl (8S)-2-oxo-1-oxa-7-azaspiro[4.4]nonane-7,8-dicarboxylate
CID 11098574
Methyl 2-[(2-oxooxolan-3-yl)methyl]pyrrolidine-1-carboxylate
CID 11183756
tert-butyl (4S,5S)-5-[(1R,2R)-2-methoxycarbonylcyclopentyl]-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate
CID 11394980
(3S,3'R,8R,8aS)-3'-methyl-3-[(2S,4S)-4-methyl-5-oxooxolan-2-yl]spiro[1,2,3,6,7,8a-hexahydroindolizine-8,5'-oxolane]-2',5-dione
CID 71573467

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R,5R)-3,5-diethyl-2-[(2R)-5-oxooxolan-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3R,5R)-3,5-diethyl-2-[(2R)-5-oxooxolan-2-yl]pyrrolidine-1-carboxylate (CID 134969659) is tert-butyl (2S,3R,5R)-3,5-diethyl-2-[(2R)-5-oxooxolan-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R,5R)-3,5-diethyl-2-[(2R)-5-oxooxolan-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3R,5R)-3,5-diethyl-2-[(2R)-5-oxooxolan-2-yl]pyrrolidine-1-carboxylate is CC[C@@H]1C[C@@H](CC)N(C(=O)OC(C)(C)C)[C@@H]1[C@H]1CCC(=O)O1.
What is the InChIKey of tert-butyl (2S,3R,5R)-3,5-diethyl-2-[(2R)-5-oxooxolan-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is HDVUQAZAVTVDMB-BHPKHCPMSA-N. The full InChI is InChI=1S/C17H29NO4/c1-6-11-10-12(7-2)18(16(20)22-17(3,4)5)15(11)13-8-9-14(19)21-13/h11-13,15H,6-10H2,1-5H3/t11-,12-,13-,15+/m1/s1.
What are the key properties of tert-butyl (2S,3R,5R)-3,5-diethyl-2-[(2R)-5-oxooxolan-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S,3R,5R)-3,5-diethyl-2-[(2R)-5-oxooxolan-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 311.42 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R,5R)-3,5-diethyl-2-[(2R)-5-oxooxolan-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 134969659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).